CHEMDIV-ZINC04162375

MMsINC code: MMs00930051

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₄
• SMILES: O=C1N(C(Cc2c3c([nH]c2)cccc3)C(O)=O)C(=O)C2C1CCCC2
• InChI: InChI=1/C19H20N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h3-5,8,10,13-14,16,20H,1-2,6-7,9H2,(H,24,25)/t13-,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=47.6164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.379 g/mol
• logS: -3.40416
• SlogP: 2.33877
• Reactive groups: 0

Topological Properties

• Globularity: 0.20031
• Sterimol/B1: 2.4739
• Sterimol/B2: 3.54594
• Sterimol/B3: 5.52276
• Sterimol/B4: 8.81123
• Sterimol/L: 12.2685

Surface and Volume Properties

• Accessible surface: 518.666
• Positive charged surface: 317.1
• Negative charged surface: 198.77
• Volume: 314.875
• Hydrophobic surface: 340.226
• Hydrophilic surface: 178.44

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1